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arXiv · 1510.05749

Ab initio calculations of the atomic and electronic structures of crystalline PEO3:LiCF3SO3 electrolytes

Sha Xue·Yingdi Liu·Hongli Dang·Yaping Li·Dale Teeters·Daniel W. Crunkleton·Sanwu Wang
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Abstract

The PEO3:LiCF3SO3 polymer electrolyte has attracted significant research due to its enhanced stability at the lithium/polymer interface of high conductivity polymer batteries. Experimental studies have shown that, depending on the preparation conditions, both the PEO3:LiCF3SO3 crystalline complex and the PEO3:LiCF3SO3 amorphous phase can be formed. However, previous theoretical investigations focused on the short chain amorphous PEO3:LiCF3SO3 system. We report ab initio density-functional-theory calculations of crystalline PEO3:LiCF3SO3. The calculated results about the bonding configuration, electronic structures, and conductivity properties are in good agreement with the experimental measurements.

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Sha Xue, Yingdi Liu, Hongli Dang, Yaping Li, Dale Teeters, Daniel W. Crunkleton, Sanwu Wang. 2015-10-20. Ab initio calculations of the atomic and electronic structures of crystalline PEO3:LiCF3SO3 electrolytes. https://arxiv.org/abs/1510.05749

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